N-{9,10-dimethoxy-4-oxo-4H,6H,7H-pyrimido[4,3-a]isoquinolin-2-yl}-N-[3-(furan-2-yl)-3-(4-methylphenyl)propyl]acetamide

• ChemBase编号: 203796
• 分子式: C30H31N3O5
• 平均质量: 513.58424
• 单一同位素质量: 513.22637111
• SMILES: n1c(cc2n(c1=O)CCc1c2cc(c(c1)OC)OC)N(C(=O)C)CCC(c1occc1)c1ccc(cc1)C
• Canonical SMILES: COc1cc2CCn3c(c2cc1OC)cc(nc3=O)N(C(=O)C)CCC(c1ccco1)c1ccc(cc1)C
• InChI: InChI=1S/C30H31N3O5/c1-19-7-9-21(10-8-19)23(26-6-5-15-38-26)12-14-32(20(2)34)29-18-25-24-17-28(37-4)27(36-3)16-22(24)11-13-33(25)30(35)31-29/h5-10,15-18,23H,11-14H2,1-4H3
• InChIKey: ZKGPISQJNPVVIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{9,10-dimethoxy-4-oxo-4H,6H,7H-pyrimido[4,3-a]isoquinolin-2-yl}-N-[3-(furan-2-yl)-3-(4-methylphenyl)propyl]acetamide
• IUPAC传统名: N-{9,10-dimethoxy-4-oxo-6H,7H-pyrimido[4,3-a]isoquinolin-2-yl}-N-[3-(furan-2-yl)-3-(4-methylphenyl)propyl]acetamide

登记号

• PubChem SID: 164259706
• PubChem CID: 4588284

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5379183
• LogD (pH = 7.4): 3.5379186
• Log P: 3.5379186
• 摩尔折射率: 145.2261 cm^3
• 极化性: 54.95276 Å^3
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds